The WIEN2k package is a
computer program
A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components.
A computer progra ...
written in
Fortran which performs
quantum mechanical calculations on periodic solids. It uses the full-potential
(linearized) augmented plane-wave and local-orbitals P-(L)APW+lo basis set to solve the
Kohn–Sham equations
In physics and quantum chemistry, specifically density functional theory, the Kohn–Sham equation is the non-interacting Schrödinger equation (more clearly, Schrödinger-like equation) of a fictitious system (the "Kohn–Sham system") of non-int ...
of
density functional theory
Density-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-bo ...
.
WIEN2k was originally developed by Peter Blaha and Karlheinz Schwarz from the Institute of Materials Chemistry of the
Vienna University of Technology
TU Wien (TUW; german: Technische Universität Wien; still known in English as the Vienna University of Technology from 1975–2014) is one of the major universities in Vienna, Austria. The university finds high international and domestic recogn ...
. The first public release of the code was done in 1990. Then, the next releases were WIEN93, WIEN97, and WIEN2k. The latest version WIEN2k_23.2 was released in February 2023.
It has been licensed by more than 3400 user groups and has about 16000 citations on Google scholar (Blaha WIEN2k).
WIEN2k uses density functional theory to calculate the electronic structure of a solid. It is based on the most accurate scheme for the calculation of the bond structure-the full potential energy (linear) augmented plane wave ((L) APW) + local orbit (lo) method. Local (spin) density approximation (LDA) or generalized gradient approximation (GGA) can be used in density universal information. WIEN2k uses an all-electronic solution, including relativistic influences
Features and Calculated Properties:
Calculate solid properties.
Bond energy and density of states, electron density and spin density, X-ray structure factor, Bader’s "atoms in a molecule" thought, total energy, force, balance structure, structure optimization, molecular dynamics, electric field gradient, isomer displacement , Hyperfine field, spin polarization (ferromagnetic and antiferromagnetic structures), spin-orbit coupling, X-ray emission and absorption spectra, electron energy loss spectra.
Calculate the optical properties of solids.
Fermi surfaces.
LDA, GGA, meta-GGA, LDA+U, orbital polarization.
Centrosymmetric and non-centrosymmetric lattice, with 230 built-in space groups.
Graphical user interface and user guide.
User-friendly environment W2web (WIEN to WEB) can easily generate and modify input files. It can also help users perform various tasks (such as electron density, density of states, etc.).
See also
*
List of quantum chemistry and solid state physics software
Quantum chemistry computer programs are used in computational chemistry to implement the methods of quantum chemistry. Most include the Hartree–Fock (HF) and some post-Hartree–Fock methods. They may also include density functional theory (DF ...
References
External links
WIEN2k homepage
Computational chemistry software
Density functional theory software
Physics software
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